Compound Detail
CHEMBL281959
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COc1ccc(CCCCNC(=O)c2coc(C3C4CCC(O4)C3Cc3ccccc3CCC(=O)O)n2)cc1
Basic Information
| ChEMBL ID | CHEMBL281959 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SHQBTFGWYKSCSE-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
532.6
MW (Da)
4.96
ALogP
6
HBA
2
HBD
110.9
PSA (Ų)
0.30
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.8
Kd 1 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thromboxane A2 receptor CHEMBL2069 | Kd | 9.52 | 9.52 | 0.3 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 7.8 | 7.505 | 16.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thromboxane A2 receptor | Kd | = | 0.3 | nM | 9.52 | Inhibitory binding activity against TXA2 receptor in human platelet membrane, us... | 8496908 |
| Homo sapiens | IC50 | = | 16.0 | nM | 7.8 | Inhibitory activity against platelet aggregation, induced by arachidonic acid in... | 8496908 |
| Homo sapiens | IC50 | = | 62.0 | nM | 7.21 | Inhibitory activity against platelet aggregation, induced by U-46619 in human pl... | 8496908 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8496908 | 10.1021/jm00062a013 | Homo sapiens | 2 |
| 8496908 | 10.1021/jm00062a013 | No relevant target | 1 |
| 8496908 | 10.1021/jm00062a013 | Thromboxane A2 receptor | 1 |
Data from ChEMBL 36 via Core Engine